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K2Sr2Nb3O10

Alexandria ALEX

Alex-ID: agm009084696 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
K2Sr2Nb3O10
Alex-ID
agm009084696
Elements
4
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
249.13
ų
Cell a
15.3746
Å
Cell b
15.3746
Å
Cell c
15.3746
Å
α angle
164.82
°
β angle
164.82
°
γ angle
21.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Sr2Nb3O10
K
2.00 · 11.8%
Sr
2.00 · 11.8%
Nb
3.00 · 17.6%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0550
eV/atom
Corrected total energy
-137.3091
eV
Raw total energy
-130.2862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0545
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B2C3D10_2_spg139

Decomposition

K2Sr2Nb3O10

Computed at

2024-05-12 13:12:11.271317

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009084696).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm009084696
data_agm009084696
_cell_length_a     15.37460
_cell_length_b     15.37460
_cell_length_c     15.37460
_cell_angle_alpha  164.82057
_cell_angle_beta   164.82057
_cell_angle_gamma  21.53069
_cell_volume       249.12885
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.29281 0.29281 0.00000 1.00000
  K2 K 0.70719 0.70719 0.00000 1.00000
  Sr1 Sr 0.42889 0.42889 0.00000 1.00000
  Sr2 Sr 0.57111 0.57111 0.00000 1.00000
  Nb1 Nb 0.13947 0.13947 0.00000 1.00000
  Nb2 Nb 0.86053 0.86053 0.00000 1.00000
  Nb3 Nb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.63078 0.13078 0.50000 1.00000
  O2 O 0.13078 0.63078 0.50000 1.00000
  O3 O 0.36922 0.86922 0.50000 1.00000
  O4 O 0.86922 0.36922 0.50000 1.00000
  O5 O 0.20124 0.20124 0.00000 1.00000
  O6 O 0.79876 0.79876 0.00000 1.00000
  O7 O 0.50000 0.00000 0.50000 1.00000
  O8 O 0.93383 0.93383 0.00000 1.00000
  O9 O 0.06617 0.06617 0.00000 1.00000
  O10 O 0.00000 0.50000 0.50000 1.00000
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